PC-Compound ::= {
  id {
    id cid 642638
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20
    },
    element {
      o,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      10,
      10
    },
    aid2 {
      9,
      10,
      6,
      17,
      7,
      18,
      8,
      19,
      9,
      20,
      7,
      8,
      11,
      9,
      12,
      10,
      13,
      14,
      15,
      16
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 2,
      top 7,
      bottom 8,
      below 11,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 3,
      top 9,
      bottom 6,
      below 12,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 4,
      top 10,
      bottom 6,
      below 13,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 1,
      top 7,
      bottom 5,
      below 14,
      parity counterclockwise,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      conformers {
        {
          x {
            { -983, 10, -3 },
            { 16196, 10, -4 },
            { -8544, 10, -4 },
            { 26235, 10, -4 },
            { -28397, 10, -4 },
            { 846, 10, -3 },
            { -6421, 10, -4 },
            { 131, 10, -2 },
            { -14547, 10, -4 },
            { 3748, 10, -4 },
            { 10289, 10, -4 },
            { -9941, 10, -4 },
            { 13466, 10, -4 },
            { -13634, 10, -4 },
            { 6513, 10, -4 },
            { 4625, 10, -4 },
            { 25552, 10, -4 },
            { -2954, 10, -4 },
            { 28861, 10, -4 },
            { -29136, 10, -4 }
          },
          y {
            { 13607, 10, -4 },
            { -1821, 10, -3 },
            { -14338, 10, -4 },
            { 9048, 10, -4 },
            { 734, 10, -4 },
            { -6792, 10, -4 },
            { -9582, 10, -4 },
            { 5221, 10, -4 },
            { 3223, 10, -4 },
            { 17088, 10, -4 },
            { -4883, 10, -4 },
            { -17528, 10, -4 },
            { 2456, 10, -4 },
            { 6675, 10, -4 },
            { 25261, 10, -4 },
            { 21113, 10, -4 },
            { -15937, 10, -4 },
            { -22207, 10, -4 },
            { 16625, 10, -4 },
            { -5738, 10, -4 }
          },
          z {
            { 3644, 10, -4 },
            { -1566, 10, -4 },
            { 10404, 10, -4 },
            { -815, 10, -4 },
            { -2765, 10, -4 },
            { -5126, 10, -4 },
            { -2925, 10, -4 },
            { 313, 10, -3 },
            { -4999, 10, -4 },
            { 1018, 10, -4 },
            { -15775, 10, -4 },
            { -9595, 10, -4 },
            { 13736, 10, -4 },
            { -15365, 10, -4 },
            { 7772, 10, -4 },
            { -9154, 10, -4 },
            { -2938, 10, -4 },
            { 11591, 10, -4 },
            { 4686, 10, -4 },
            { 4451, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "0009CE4E00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 223153, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 5081, 10, -2 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "12423570 1 14522267219573195137",
                "137420 1 13160341155849290206",
                "16945 1 18342164600875527045",
                "18185500 45 18271798042725304117",
                "21040471 1 18411694426176115540",
                "23235685 24 18337946887045614300",
                "23552423 10 18265054630564299750",
                "241688 4 18051693239579752768",
                "2748010 2 18267863874199404013",
                "29004967 10 18411703209489659481",
                "5084963 1 18267298725185615273"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 17645, 10, -2 },
                { 277, 10, -2 },
                { 178, 10, -2 },
                { 76, 10, -2 },
                { 3, 10, -1 },
                { 12, 10, -2 },
                { 7, 10, -2 },
                { -28, 10, -2 },
                { -23, 10, -2 },
                { -43, 10, -2 },
                { 17, 10, -2 },
                { 11, 10, -2 },
                { 13, 10, -2 },
                { 16, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 350456, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1025, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 4, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.05.05"
          },
          value ivec {
            1,
            2,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "14",
        "1 -0.56",
        "10 0.28",
        "17 0.4",
        "18 0.4",
        "19 0.4",
        "2 -0.68",
        "20 0.4",
        "3 -0.68",
        "4 -0.68",
        "5 -0.68",
        "6 0.28",
        "7 0.28",
        "8 0.28",
        "9 0.56"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 12, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "10",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 2 donor",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 4 donor",
        "1 5 acceptor",
        "1 5 donor",
        "6 1 6 7 8 9 10 rings"
      }
    }
  },
  count {
    heavy-atom 10,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}